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Compound Detail

CHEMBL159072

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O=C1Nc2ccc(N(CCCO)Cc3ccc(S(=O)(=O)N4CCNCC4)cc3)c3cccc1c23
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL159072
Phase Preclinical
Structure Type MOL
InChI Key PVNSWGCBCLADRM-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

480.6
MW (Da)
2.39
ALogP
6
HBA
3
HBD
102.0
PSA (Ų)
0.46
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28N4O4S
MW 480.59
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.14

Activity Summary

IC50 3 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 4.82 4.82 15000.0 1
L1210
CHEMBL386
 IC50 4.67 4.67 21500.0 1
GC3/MTK-
CHEMBL614157
 IC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 15000.0 nM 4.82 Inhibition of cellular growth by the MTT colorimetric assay in CCRF-CEM, human l... 1542093
L1210 IC50 = 21500.0 nM 4.67 Inhibition of cellular growth by the MTT colorimetric assay in L1210, murine leu... 1542093
GC3/MTK- IC50 = 30000.0 nM 4.52 Inhibition of cellular growth by the MTT colorimetric assay in GC3/M TK-, a huma... 1542093

Literature References

PubMed DOI Target Context # Activities
1542093 10.1021/jm00082a006 Thymidylate synthase 4
1542093 10.1021/jm00082a006 L1210 1
1542093 10.1021/jm00082a006 CCRF-CEM 1
1542093 10.1021/jm00082a006 GC3/MTK- 1

Data from ChEMBL 36 via Core Engine